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75th World Foundry Congress, WFC 2024

作者： Wilk-Kolodziejczyk, Dorota Witkowski, Mateusz Jaśkowiec, Krzysztof Malysza, Marcin Bitka, Adama Marcjan, Lukasz Department of Applied Computer Science and Modelling Faculty of Metals Engineering and Industrial Computer Science AGH University of Krakow Czarnowiejska 66 Krakow30-054 Poland Lukasiewicz – Krakow Institute of Technology Zakopiańska 73 Kraków30-418 Poland

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RMSD Calculations for Comparing Protein Three-Dimensional Structures 10th

RMSD Calculations for Comparing Protein Three-Dimensional S...

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10th International Conference on Numerical methods and Applications, NMA 2022

作者： Sapundzhi, Fatima Popstoilov, Metodi Lazarova, Meglena Department of Communication and Computer Engineering Faculty of Engineering South-West University "Neofit Rilski" Blagoevgrad2700 Bulgaria Department of Mathematical Modelling and Numerical Methods Faculty of Applied Mathematics and Informatics Technical University of Sofia Sofia1000 Bulgaria

ISBN: (纸本)9783031324116

The root Mean Square Deviation (RMSD) is a popular measure of structural similarity between protein structures in the field of bioinformatics. The RMSD calculations involve alignment and optimal superposition between matched pairs of atoms, searching for the lowest RMSD result for both structures. Among the popular methods for calculating the optimal rotation matrix that minimizes the RMSD are the Kabsch algorithm and the Quaternion algorithm. The aim of this research is to present a simple tool for calculation of the RMSD between pairs of aligned three dimensional structures by applying the methods mentioned above. As an implementation language the object-oriented C# programming language has been chosen. © 2023, The Author(s), under exclusive license to Springer Nature Switzerland AG.

关键词： Proteins

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modelling of diffraction of X-rays in perovskite superlattices 7

Modelling of diffraction of X-rays in perovskite superlattic...

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7th International Conference of Computational methods in Engineering Science, CMES 2022

作者： Kokosza, L. Mitura, Z. Department of Applied Computer Science and Modelling Faculty of Metals Engineering and Industrial Computer Science AGH University of Science and Technology al. Mickiewicza 30 Kraków30-059 Poland

Nowadays, different perovskite structures are widely investigated because they can be potentially used in many branches of industry. If two materials are deposited alternately on a substrate, then a superlattice having some unique properties can be formed. However, X-ray intensity distributions for perovskite superlattices, especially for very thin films, are difficult to be computationally determined, because many different parameters need to be considered to reproduce a superstructure of a sample. The main purpose of this work is to demonstrate how basic intensity distributions can be generated for perovskites, XRD technique and how to improve results using specific numerical methods. The computer application with a user-friendly graphical interface has been developed employing Unity software (with 3D graphics tools) and Oracle Database (through Oracle Cloud Infrastructure). The calculations are based on the kinematical theory of diffraction. The values of some important parameters and the results are stored in the assigned database. It is assumed that epitaxial superlattices can be prepared on substrates using molecular beam epitaxy or pulsed laser deposition methods. The desktop application allows for designing samples of different thicknesses and combinations of monolayers. The results are more realistic if Monte Carlo simulations are done although longer computation time is required. The software developed should be helpful to compare in detail virtual model results with experimental data. © 2022 Institute of Physics Publishing. All rights reserved.

关键词： Perovskite

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Prototype for the Model-Based Assets and Liabilities Management Support System

Prototype for the Model-Based Assets and Liabilities Managem...

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International Conference on Control, Decision and Information Technologies (CoDIT)

作者： Aleksandra Zhukova Anna Flerova Maxim Tarasenko Alexey Chernov Ruslan Gabbasov Department of Mathematical Modelling of Economic Systems Federal Research Center “Computer Science and Control” of the Russian Academy of Sciences Moscow Russia Department of Mathematical Modelling of Economic Systems FRC CSC RAS Moscow Russia Laboratory of Numerical Methods of Applied Structural Optimization MIPT Moscow Russia

ISBN: (数字)9798350373974

ISBN: (纸本)9798350373981

This paper presents the prototype of the instrument that supports the control of assets and liabilities by a bank using the mathematical computations. The specifics of the approach lies in the application of the recent advances in the control theory to provide the strategic analysis for various planning horizons and scenarios of external and internal factors.

关键词： Instruments Computational modeling Prototypes Mathematical models Planning Control theory Information technology

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Selection of the optimal heat treatment conditions using advanced phase transformation models 4

Selection of the optimal heat treatment conditions using adv...

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4th International Conference on Design and Manufacturing Engineering

作者： Bzowski, Krzysztof Rauch, Lukasz Pietrzyk, MacIej Department of Applied Computer Science and Modelling AGH University of Science and Technology Krakow Poland

The paper focuses on the problem of optimal cooling cycle selection for steel sheets after hot rolling in order to obtain a given phase composition using complex numerical model. The proposed model driven by diffusion of carbon with the moving boundary (Stefan problem) was designed and implemented on the basis of Level Set equations coupled with diffusion equation. Application of implicit method for interface evolution allows to overcome the limitations associated with the complicated representation of material microstructure, but also in a natural way reflects the impact of front curvature and influence of chemical forces on the velocity of the interface. The article discusses the details of the model as well as the applied optimization technique. Three test scenarios are analyzed and the results are discussed. © 2019 IOP Publishing Ltd. All rights reserved.

关键词： Hot rolling

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Selection of the optimal heat treatment conditions using advanced phase transformation models

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IOP Conference Series: Materials Science and Engineering 2019年第1期627卷

作者： Krzysztof Bzowski Lukasz Rauch Maciej Pietrzyk Department of Applied Computer Science and Modelling AGH University of Science and Technology Krakow Poland

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Solving Lur'e equations through zeroing neural networks

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Information Sciences 2025年 718卷

作者： Yu He Xiaojuan Wang Yafei Tie Huanqi Yang Theodore E. Simos Spyridon D. Mourtas Vasilios N. Katsikis School of Computer Science and Artificial Intelligence Huanghuai University Zhumadian 463000 China Henan International Joint Laboratory of Behavior Optimization Control for Smart Robots Henan 463000 China Henan Key Laboratory of Smart Lighting Zhumadian 46300 China Hangzhou Dianzi University School of Mechanical Engineering Er Hao Da Jie 1158 Xiasha Hangzhou 310018 China Center for Applied Mathematics and Bioinformatics Gulf University for Science and Technology West Mishref 32093 Kuwait Section of Mathematics Dept. of Civil Engineering Democritus Univ. of Thrace Xanthi 67100 Greece Department of Economics Division of Mathematics-Informatics and Statistics-Econometrics National and Kapodistrian University of Athens Sofokleous 1 Street 10559 Athens Greece Laboratory “Hybrid Methods of Modelling and Optimization in Complex Systems” Siberian Federal University Prosp. Svobodny 79 660041 Krasnoyarsk Russia

Solving Lur'e equations plays a critical role in addressing linear-quadratic optimal control (LQOC) problems, especially in cases where the control cost matrices are singular. This paper introduces, for the first time, two novel zeroing neural network (ZNN) models—ZNNLE and ZNNLE-LQOC—specifically designed to solve the Lur'e equation system and the LQOC problem, respectively. The proposed models extend the applicability of the ZNN methodology to these challenging scenarios by offering robust and efficient solutions to time-varying matrix equations. Theoretical analyses confirm the validity of both models, while numerical simulations and practical applications demonstrate their effectiveness. Moreover, a comparative study with an enhanced alternating-direction implicit (ADI) method highlights the superior performance of the ZNNLE-LQOC model in solving LQOC problems.

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Sensitivity analysis on HPC systems with Scalarm platform

Sensitivity analysis on HPC systems with Scalarm platform

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作者： Bachniak, Daniel Rauch, Lukasz Król, Dariusz Liput, Jakub Slota, Renata Kitowski, Jacek Pietrzyk, Maciej Faculty of Metals Engineering and Industrial Computer Science Department of Applied Computer Science and Modelling AGH University of Science and Technology Krakow Poland ACC Cyfronet AGH AGH University of Science and Technology Krakow Poland Faculty of Computer Science Electronics and Telecommunications Department of Computer Science AGH University of Science and Technology Krakow Poland

Sensitivity analysis is widely used in numerical simulations applied in industry. The robustness of such applications is crucial, which means they have to be fast and precise at the same time. However, the conventional approach to sensitivity analysis assumes realization of multiple execution of computationally intensive simulations to discover input/output dependencies. In this paper, we present a novel computational approach for performing large-scale sensitivity analysis integrated with an extended platform for parameter studies – Scalarm – to make use of modern e-infrastructures for distribution and parallelization purposes, profitable for complicated industrial problems. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

关键词： Sensitivity analysis

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The overlapping burden of the three leading causes of disability and death in sub-Saharan African children

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Nature Communications 2022年第1期13卷 1-14页

作者： Reiner, Robert C. Welgan, Catherine A. Troeger, Christopher E. Baumann, Mathew M. Weiss, Daniel J. Deshpande, Aniruddha Blacker, Brigette F. Miller-Petrie, Molly K. Earl, Lucas Bhatt, Samir Abolhassani, Hassan Abosetugn, Akine Eshete Abu-Gharbieh, Eman Adekanmbi, Victor Adetokunboh, Olatunji O. aghaali, Mohammad Aji, Budi Alahdab, Fares Al-Aly, Ziyad Alhassan, Robert Kaba Ali, Saqib Alizade, Hesam Aljunid, Syed Mohamed Almasi-Hashiani, Amir Al-Mekhlafi, Hesham M. Altirkawi, Khalid A. Alvis-Guzman, Nelson Amare, Azmeraw T. Amini, Saeed Amugsi, Dickson A. Ancuceanu, Robert Andrei, Catalina Liliana Ansari, Fereshteh Anvari, Davood Appiah, Seth Christopher Yaw Arabloo, Jalal Aremu, Olatunde Atout, Maha Moh’d Wahbi Ausloos, Marcel Ausloos, Floriane Ayanore, Martin Amogre Aynalem, Yared Asmare Azene, Zelalem Nigussie Badawi, Alaa Baig, Atif Amin Banach, Maciej Bedi, Neeraj Bhagavathula, Akshaya Srikanth Bhandari, Dinesh Bhardwaj, Nikha Bhardwaj, Pankaj Bhattacharyya, Krittika Bhutta, Zulfiqar A. Bijani, Ali Birhanu, Tesega Tesega Mengistu Bitew, Zebenay Workneh Boloor, Archith Brady, Oliver J. Butt, Zahid A. Car, Josip Carvalho, Felix Casey, Daniel C. Chattu, Vijay Kumar Chowdhury, Mohiuddin Ahsanul Kabir Chu, Dinh-Toi Coelho, Camila H. Cook, Aubrey J. Damiani, Giovanni Daoud, Farah Gela, Jiregna Darega Darwish, Amira Hamed Daryani, Ahmad Das, Jai K. Davis Weaver, Nicole Deribe, Kebede Desalew, Assefa Dharmaratne, Samath Dhamminda Dianatinasab, Mostafa Diaz, Daniel Djalalinia, Shirin Dorostkar, Fariba Dubljanin, Eleonora Duko, Bereket Dwyer-Lindgren, Laura Effiong, Andem El Sayed Zaki, Maysaa El Tantawi, Maha Enany, Shymaa Fattahi, Nazir Feigin, Valery L. Fernandes, Eduarda Ferrara, Pietro Fischer, Florian Foigt, Nataliya A. Folayan, Morenike Oluwatoyin Foroutan, Masoud Frostad, Joseph Jon Fukumoto, Takeshi Gaidhane, Abhay Motiramji Gebrekrstos, Hailemikael Gebrekidan G. K. Gebremeskel, Leake Gebreslassie, Assefa Ayalew Gething, Peter W. Gezae, Kebede Embaye Ghadiri, Keyghobad Ghashghaee, Ahmad Golechha, Mahaveer Gubar Institute for Health Metrics and Evaluation University of Washington Seattle WA United States Department of Health Metrics Sciences School of Medicine University of Washington Seattle WA United States Malaria Atlas Project University of Oxford Oxford United Kingdom Imperial College London London United Kingdom Department of Laboratory Medicine Karolinska University Hospital Huddinge Sweden Research Center for Immunodeficiencies Tehran University of Medical Sciences Tehran Iran Department of Public Health Debre Berhan University Debre Berhan Ethiopia Department of Clinical Sciences University of Sharjah Sharjah United Arab Emirates Population Health Sciences King’s College London London United Kingdom Centre of Excellence for Epidemiological Modelling and Analysis Stellenbosch University Stellenbosch South Africa Department of Global Health Stellenbosch University Cape Town South Africa Department of Epidemiology and Biostatistics Qom University of Medical Sciences Qom Iran Faculty of Medicine and Public Health Jenderal Soedirman University Purwokerto Indonesia Mayo Evidence-based Practice Center Mayo Clinic Foundation for Medical Education and Research Rochester MN United States John T. Milliken Department of Internal Medicine Washington University in St. Louis St. Louis MO United States Clinical Epidemiology Center Department of Veterans Affairs St Louis MO United States Institute of Health Research University of Health and Allied Sciences Ho Ghana Department of Information Systems College of Economics and Political Science Sultan Qaboos University Muscat Oman Infectious and Tropical Disease Research Center Hormozgan University of Medical Sciences Bandar Abbas Iran Department of Health Policy and Management Kuwait University Safat Kuwait International Centre for Casemix and Clinical Coding National University of Malaysia Bandar Tun Razak Malaysia Department of Epidemiology Arak University of Medical Sciences Arak Iran Medical Research Center

Despite substantial declines since 2000, lower respiratory infections (LRIs), diarrhoeal diseases, and malaria remain among the leading causes of nonfatal and fatal disease burden for children under 5 years of age (under 5), primarily in sub-Saharan Africa (SSA). The spatial burden of each of these diseases has been estimated subnationally across SSA, yet no prior analyses have examined the pattern of their combined burden. Here we synthesise subnational estimates of the burden of LRIs, diarrhoea, and malaria in children under-5 from 2000 to 2017 for 43 sub-Saharan countries. Some units faced a relatively equal burden from each of the three diseases, while others had one or two dominant sources of unit-level burden, with no consistent pattern geographically across the entire subcontinent. Using a subnational counterfactual analysis, we show that nearly 300 million DALYs could have been averted since 2000 by raising all units to their national average. Our findings are directly relevant for decision-makers in determining which and targeting where the most appropriate interventions are for increasing child survival. © 2022, The Author(s).

关键词： Biogeography Epidemiology Infectious diseases Malaria

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Substituting of a thermodynamic simulation with a metamodel in the scope of multiscale modelling 9th

Substituting of a thermodynamic simulation with a metamodel ...

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9th International Conference on Processing and Manufacturing of Advanced Materials, THERMEC 2016

作者： Maciol, Piotr Szeliga, Danuta Sztangret, Lukasz AGH University of Science and Technology Department of Applied Computer Science and Modelling Al. A. Mickiewicza 30 Kraków30-059 Poland

ISBN: (纸本)9783035711295

A typical multiscale simulation consists of numerous fine scale models, usually one for each computational point of a coarse scale model. One of possible ways of limiting computing power requirements is replacing fine scale models with some simplified and speeded up ersatz ones. In this paper, the authors attempt to develop a metamodel, replacing direct thermodynamic computations of precipitation kinetic with an advanced approximating model. MatCalc simulator has been used for thermodynamic modelling of precipitation kinetic. Typical heat treatment of P91 steel grade was examined. Selected variables were chosen to be modelled with approximating models. Several attempts with various approximation variants (interpolation algorithms and Artificial Neural Networks) have been investigated and its comparison is included in the paper. © 2017 Trans Tech Publications, Switzerland.

关键词： Sensitivity analysis

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